5-fluoro-2-{8-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}-4-(pyrrolidin-1-yl)pyrimidine

• ChemBase编号: 707654
• 分子式: C16H25FN6
• 平均质量: 320.4083032
• 单一同位素质量: 320.21247305
• SMILES: n1c(N2CC3N(CC2)CCN(C3)C)ncc(c1N1CCCC1)F
• Canonical SMILES: CN1CCN2C(C1)CN(CC2)c1ncc(c(n1)N1CCCC1)F
• InChI: InChI=1S/C16H25FN6/c1-20-6-7-21-8-9-23(12-13(21)11-20)16-18-10-14(17)15(19-16)22-4-2-3-5-22/h10,13H,2-9,11-12H2,1H3
• InChIKey: DPBPRFRSGNUYLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-2-{8-methyl-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}-4-(pyrrolidin-1-yl)pyrimidine
• IUPAC传统名: 5-fluoro-2-{8-methyl-hexahydro-1H-pyrazino[1,2-a]piperazin-2-yl}-4-(pyrrolidin-1-yl)pyrimidine
• 别名: 2-(5-fluoro-4-pyrrolidin-1-ylpyrimidin-2-yl)-8-methyloctahydro-2H-pyrazino[1,2-a]pyrazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.45603195
• LogD (pH = 7.4): 1.2906848
• Log P: 1.8415724
• 摩尔折射率: 91.3668 cm^3
• 极化性: 33.462967 Å^3
• 极化表面积: 38.74 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.72
• LOG S: -2.85
• 极化表面积: 38.74 Å^2
• 可自由旋转的化学键: 2